Basic Information
Formula
GaCuPt2
MP-ID
mp-644280
Elements
3
Sites
4
Density
15.5361
g/cm³
Volume
55.95
ų
Cell a
3.9730
Å
Cell b
3.9744
Å
Cell c
3.5431
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.13 | 3.5431 | 73.7 | (0,0,1) |
| 31.85 | 2.8098 | 81.7 | (1,1,0) |
| 41.00 | 2.2016 | 100.0 | (1,1,-1) |
| 41.00 | 2.2016 | 100.0 | (1,-1,1) |
| 41.00 | 2.2016 | 100.0 | (1,-1,-1) |
| 41.00 | 2.2016 | 100.0 | (1,1,1) |
| 45.65 | 1.9872 | 73.5 | (0,2,0) |
| 45.67 | 1.9865 | 73.5 | (2,0,0) |
| 51.59 | 1.7715 | 51.3 | (0,0,2) |
| 52.82 | 1.7332 | 10.5 | (0,2,-1) |
| 52.82 | 1.7332 | 10.5 | (0,2,1) |
| 52.84 | 1.7327 | 10.5 | (2,0,-1) |
| 52.84 | 1.7327 | 10.5 | (2,0,1) |
| 61.92 | 1.4986 | 6.7 | (1,1,-2) |
| 61.92 | 1.4986 | 6.7 | (1,-1,2) |
| 61.92 | 1.4986 | 6.7 | (1,-1,-2) |
| 61.92 | 1.4986 | 6.7 | (1,1,2) |
| 66.56 | 1.4049 | 47.4 | (2,2,0) |
| 71.32 | 1.3224 | 19.3 | (0,2,-2) |
| 71.32 | 1.3224 | 19.3 | (0,2,2) |
| 71.33 | 1.3222 | 19.3 | (2,0,-2) |
| 71.33 | 1.3222 | 19.3 | (2,0,2) |
| 72.36 | 1.3060 | 4.3 | (2,2,-1) |
| 72.36 | 1.3060 | 4.3 | (2,-2,1) |
Energy Properties
Formation Energy/atom
-0.47562
eV/atom
Energy/atom
-5.29301
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.8364
eV/atom
Volume/atom
13.99
ų
c/a Ratio
0.8918
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
188.800
GPa
GVRH
69.795
GPa
Young's Modulus E
186.414
GPa
Poisson Ratio ν
0.335
Pugh Ratio K/G
2.705
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.494
Lame λ
142.270
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.5821
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.322%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2149
smaller = more stable mixing
VEC
8.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.319
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-644280
Reference Citation
The crystal structure and related material properties of GaCuPt2 were obtained from the Materials Project database (MP-ID: mp-644280, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97300201
_cell_length_b 3.97439711
_cell_length_c 3.54307443
_cell_angle_alpha 90.00009212
_cell_angle_beta 90.00003061
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuPt2
_chemical_formula_sum 'Ga1 Cu1 Pt2'
_cell_volume 55.94616462
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000200 0.00000000 1.0
Cu Cu1 1 0.00000000 0.99999900 0.00000100 1.0
Pt Pt2 1 0.50000000 0.99999800 0.49999900 1.0
Pt Pt3 1 -0.00000000 0.50000200 0.50000000 1.0
